MMsINC Database Search


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MMsINC code: MMs02818592

Type: Neutral
Formula: C₁₁H₁₀N₂OS

SMILES:

S=C1NC(=O)C=CN1Cc1ccccc1

InChI:

InChI=1/C11H10N2OS/c14-10-6-7-13(11(15)12-10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5472 kcal/mol

Physical Properties
Molecular Weight: 218.28 g/mol	logS: -3.54686	SlogP: 1.6834	Reactive groups: 0

Topological Properties
Globularity: 0.153641	Sterimol/B1: 2.47691	Sterimol/B2: 3.6133	Sterimol/B3: 4.57271
Sterimol/B4: 5.02469	Sterimol/L: 12.0071

Surface and Volume Properties
Accessible surface: 400.209	Positive charged surface: 196.5	Negative charged surface: 203.709	Volume: 202.75
Hydrophobic surface: 256.713	Hydrophilic surface: 143.496

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.